[(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate

C32H48O6 — CID 162889710

About [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate

[(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate (PubChem CID 162889710) has the molecular formula C32H48O6 and a molecular weight of 528.73 g/mol. Its IUPAC name is [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate.

Molecular Properties

• Compound Name: [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
• PubChem CID: 162889710
• Molecular Formula: C32H48O6
• Molecular Weight: 528.73 g/mol
• Exact Mass: 528.35
• IUPAC Name: [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
• SMILES: CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O)C(C)(C)[C@@H]4CC[C@@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@@]1(C)O[C@@H]41
• InChI: InChI=1S/C32H48O6/c1-17-12-32(25-28(6,38-25)16-35-32)37-19-13-27(5)21-9-8-20-26(3,4)22(34)10-11-30(20)15-31(21,30)14-23(36-18(2)33)29(27,7)24(17)19/h17,19-25,34H,8-16H2,1-7H3/t17-,19+,20+,21-,22+,23-,24+,25-,27+,28-,29-,30-,31+,32+/m1/s1
• InChIKey: ASEIXYLDNILDGO-BOPTWCFVSA-N
• XLogP: 5.25
• TPSA: 77.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.73
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate?

The IUPAC name of [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate (CID 162889710) is [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate.

What is the SMILES notation for [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate?

The canonical SMILES for [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate is CC(=O)O[C@@H]1C[C@@]23C[C@@]24CC[C@H](O)C(C)(C)[C@@H]4CC[C@@H]3[C@]2(C)C[C@@H]3O[C@]4(C[C@@H](C)[C@@H]3[C@@]12C)OC[C@@]1(C)O[C@@H]41.

What is the InChIKey of [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate?

The InChIKey is ASEIXYLDNILDGO-BOPTWCFVSA-N. The full InChI is InChI=1S/C32H48O6/c1-17-12-32(25-28(6,38-25)16-35-32)37-19-13-27(5)21-9-8-20-26(3,4)22(34)10-11-30(20)15-31(21,30)14-23(36-18(2)33)29(27,7)24(17)19/h17,19-25,34H,8-16H2,1-7H3/t17-,19+,20+,21-,22+,23-,24+,25-,27+,28-,29-,30-,31+,32+/m1/s1.

What are the key properties of [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate?

[(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate has a molecular weight of 528.73 g/mol, XLogP of 5.25, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,1'R,3'R,4S,4'R,5R,5'R,6'R,10'S,12'S,13'R,16'R,18'S,21'R)-18'-hydroxy-1,4',6',12',17',17'-hexamethylspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate is sourced from PubChem (CID 162889710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).